tiafenacil_CONF8_octanol

Title:	tiafenacil_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362413
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H18ClF4N3O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
tiafenacil_CONF8_octanol
Cl	4.535716	0.701603	0.611947
S	3.250248	-0.875612	-1.725926
F	-0.003961	2.444502	1.863669
F	-6.136623	0.855520	0.144027
F	-5.804049	2.857652	-0.545207
F	-5.821313	1.206821	-1.939677
O	-0.930941	2.782912	-1.644893
O	-1.648036	-0.456010	1.427202
O	0.142122	-3.066074	-1.375935
O	1.850809	-1.240696	3.315782
O	3.437829	-2.474290	2.350451
N	-1.296880	1.127831	-0.155079
N	-3.087868	2.168959	-1.265676
N	2.100711	-3.332151	-0.278670
C	0.107403	1.007061	0.023424
C	-3.950014	1.407036	-0.515702
C	-1.724661	2.081630	-1.062190
C	2.087078	-2.115416	-2.381576
C	2.231832	0.090249	-0.659829
C	0.857838	0.222398	-0.831148
C	-2.118048	0.323064	0.625895
C	-3.526319	0.515012	0.392083
C	0.731383	1.684412	1.053460
C	1.346259	-2.872096	-1.282231
C	2.828915	0.796707	0.386258
C	-3.523303	3.177749	-2.236473
C	2.092625	1.595025	1.245560
C	2.901149	-3.063659	-3.257119
C	1.555794	-3.991598	0.885639
C	-5.441508	1.586188	-0.718548
C	1.123161	-3.013749	1.965269
C	2.270972	-2.227281	2.537224
C	2.836846	-0.492832	4.026312
H	1.340043	-1.623808	-3.005223
H	0.344741	-0.271620	-1.644140
H	-4.208318	-0.081550	0.976408
H	-3.759128	4.118804	-1.745313
H	-4.374574	2.830253	-2.807988
H	-2.720746	3.349879	-2.942609
H	2.308682	-4.679469	1.268126
H	0.701797	-4.597732	0.588266
H	2.568011	2.138784	2.051086
H	3.696736	-3.560314	-2.701962
H	2.244365	-3.830762	-3.667858
H	3.347200	-2.529181	-4.095514
H	3.073457	-3.064862	-0.247324
H	0.356406	-2.332169	1.591085
H	0.657416	-3.565654	2.788448
H	2.298903	0.293593	4.548678
H	3.572832	-0.043613	3.360480
H	3.353466	-1.117521	4.756473

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.724282
S2	C18	1.822074
S2	C19	1.762561
F3	C23	1.332256
F4	C30	1.327063
F5	C30	1.333456
F6	C30	1.333914
O7	C17	1.208855
O8	C21	1.212419
O9	C24	1.223255
O10	C33	1.427033
O10	C32	1.325156
O11	C32	1.207250
N12	C15	1.420725
N12	C21	1.389923
N12	C17	1.384045
N13	C17	1.381074
N13	C26	1.466188
N13	C16	1.373420
N14	H46	1.009287
N14	C24	1.337155
N14	C29	1.444791
C15	C20	1.381717
C15	C23	1.381713
C16	C30	1.515848
C16	C22	1.341379
C18	H34	1.090264
C18	C28	1.525927
C18	C24	1.526413
C19	C20	1.390925
C19	C25	1.396384
C20	H35	1.080869
C21	C22	1.440396
C22	H36	1.078167
C23	C27	1.377633
C25	C27	1.384859
C26	H37	1.087399
C26	H38	1.082610
C26	H39	1.082753
C27	H42	1.081914
C28	H45	1.089741
C28	H43	1.089873
C28	H44	1.090192
C29	C31	1.519527
C29	H40	1.089175
C29	H41	1.088641
C31	C32	1.504372
C31	H47	1.092006
C31	H48	1.095053
C33	H50	1.089406
C33	H51	1.090994
C33	H49	1.086606

Solvation input


CPCM Dielectric	-0.04933757Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2533.33489127	Eh
Nuclear Repulsion	4151.63215545	Eh
Electronic Energy	-6684.96704672	Eh
One Electron Energy	-11749.83402580	Eh
Two Electron Energy	5064.86697909	Eh
Potential Energy	-5058.91714558	Eh
Kinetic Energy	2525.58225431	Eh
Virial Ratio	2.00306964
Dispersion correction	-0.033952216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.46611	-25.26289	-0.79678
y	-25.38122	25.90342	0.52220
z	-1.15152	0.81903	-0.33249
μ [Debye]			2.56470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2533.33489127	Eh
Final Single Point Energy	-2533.36884348
CPCM Dielectric	-0.04933757	Eh
Nuclear Repulsion	4151.63215545	Eh
Dispersion correction	-0.033952216	Eh

Report data

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